2-hydroxy-5,9-dimethyl-11-(2,6,6-trimethylcyclohexen-1-yl)undeca-4,6,8,10-tetraenoic acid

C22H32O3 — CID 54106493

IUPAC2-hydroxy-5,9-dimethyl-11-(2,6,6-trimethylcyclohexen-1-yl)undeca-4,6,8,10-tetraenoic acid
SMILESCC(C=CC1=C(C)CCCC1(C)C)=CC=CC(C)=CCC(O)C(=O)O
InChIInChI=1S/C22H32O3/c1-16(8-6-9-17(2)12-14-20(23)21(24)25)11-13-19-18(3)10-7-15-22(19,4)5/h6,8-9,11-13,20,23H,7,10,14-15H2,1-5H3,(H,24,25)
InChIKeyNECSATNWOWCXEJ-UHFFFAOYSA-N
MW344.50 g/mol
LogP5.35
Rot. Bonds7

About 2-hydroxy-5,9-dimethyl-11-(2,6,6-trimethylcyclohexen-1-yl)undeca-4,6,8,10-tetraenoic acid

2-hydroxy-5,9-dimethyl-11-(2,6,6-trimethylcyclohexen-1-yl)undeca-4,6,8,10-tetraenoic acid (PubChem CID 54106493) has the molecular formula C22H32O3 and a molecular weight of 344.50 g/mol. Its IUPAC name is 2-hydroxy-5,9-dimethyl-11-(2,6,6-trimethylcyclohexen-1-yl)undeca-4,6,8,10-tetraenoic acid.

Molecular Properties

Compound Name2-hydroxy-5,9-dimethyl-11-(2,6,6-trimethylcyclohexen-1-yl)undeca-4,6,8,10-tetraenoic acid
PubChem CID54106493
Molecular FormulaC22H32O3
Molecular Weight344.50 g/mol
Exact Mass344.24
IUPAC Name2-hydroxy-5,9-dimethyl-11-(2,6,6-trimethylcyclohexen-1-yl)undeca-4,6,8,10-tetraenoic acid
SMILESCC(C=CC1=C(C)CCCC1(C)C)=CC=CC(C)=CCC(O)C(=O)O
InChIInChI=1S/C22H32O3/c1-16(8-6-9-17(2)12-14-20(23)21(24)25)11-13-19-18(3)10-7-15-22(19,4)5/h6,8-9,11-13,20,23H,7,10,14-15H2,1-5H3,(H,24,25)
InChIKeyNECSATNWOWCXEJ-UHFFFAOYSA-N
XLogP5.35
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.50
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-5,9-dimethyl-11-(2,6,6-trimethylcyclohexen-1-yl)undeca-4,6,8,10-tetraenoic acid?
The IUPAC name of 2-hydroxy-5,9-dimethyl-11-(2,6,6-trimethylcyclohexen-1-yl)undeca-4,6,8,10-tetraenoic acid (CID 54106493) is 2-hydroxy-5,9-dimethyl-11-(2,6,6-trimethylcyclohexen-1-yl)undeca-4,6,8,10-tetraenoic acid.
What is the SMILES notation for 2-hydroxy-5,9-dimethyl-11-(2,6,6-trimethylcyclohexen-1-yl)undeca-4,6,8,10-tetraenoic acid?
The canonical SMILES for 2-hydroxy-5,9-dimethyl-11-(2,6,6-trimethylcyclohexen-1-yl)undeca-4,6,8,10-tetraenoic acid is CC(C=CC1=C(C)CCCC1(C)C)=CC=CC(C)=CCC(O)C(=O)O.
What is the InChIKey of 2-hydroxy-5,9-dimethyl-11-(2,6,6-trimethylcyclohexen-1-yl)undeca-4,6,8,10-tetraenoic acid?
The InChIKey is NECSATNWOWCXEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32O3/c1-16(8-6-9-17(2)12-14-20(23)21(24)25)11-13-19-18(3)10-7-15-22(19,4)5/h6,8-9,11-13,20,23H,7,10,14-15H2,1-5H3,(H,24,25).
What are the key properties of 2-hydroxy-5,9-dimethyl-11-(2,6,6-trimethylcyclohexen-1-yl)undeca-4,6,8,10-tetraenoic acid?
2-hydroxy-5,9-dimethyl-11-(2,6,6-trimethylcyclohexen-1-yl)undeca-4,6,8,10-tetraenoic acid has a molecular weight of 344.50 g/mol, XLogP of 5.35, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-5,9-dimethyl-11-(2,6,6-trimethylcyclohexen-1-yl)undeca-4,6,8,10-tetraenoic acid is sourced from PubChem (CID 54106493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).